2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C15H21N3O3 — CID 87035188

IUPAC2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOC(C)C(=O)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C15H21N3O3/c1-12(21-2)14(19)17-8-3-9-18(11-10-17)15(20)13-4-6-16-7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyZQKCGYBBALIHGS-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.79
Rot. Bonds3

About 2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one

2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 87035188) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID87035188
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOC(C)C(=O)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C15H21N3O3/c1-12(21-2)14(19)17-8-3-9-18(11-10-17)15(20)13-4-6-16-7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyZQKCGYBBALIHGS-UHFFFAOYSA-N
XLogP0.79
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110798465
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]pyridine-4-carboxamide
CID 110347461
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 31868528
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 167920139
pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545747
2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 167785609
(4-methylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755354
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 78897651
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
N-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide
CID 166219117

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 87035188) is 2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one is COC(C)C(=O)N1CCCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of 2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is ZQKCGYBBALIHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-12(21-2)14(19)17-8-3-9-18(11-10-17)15(20)13-4-6-16-7-5-13/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 291.35 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 87035188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).